MassBank MassBank Search Contents Download

MassBank Record: MSBNK-UFZ-UA008502

5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UFZ-UA008502
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 85

CH$NAME: 5-Methyl-1H-benzotriazole
CH$NAME: 5-Methyl-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.0640
CH$SMILES: Cc1ccc2c(c1)[nH]nn2
CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: CAS 136-85-6
CH$LINK: CHEBI 83455
CH$LINK: PUBCHEM CID:8705
CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8381
CH$LINK: COMPTOX DTXSID1038743

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.608 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 134.071
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0

PK$SPLASH: splash10-0059-8900000000-071ab981ae5569206ab9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.11
  78.0338 C5H4N+ 1 78.0338 0.15
  79.0542 C6H7+ 1 79.0542 -0.27
  80.0494 C5H6N+ 1 80.0495 -0.33
  89.0386 C7H5+ 1 89.0386 0.36
  91.0416 C6H5N+ 1 91.0417 -0.27
  95.0491 C6H7O+ 1 95.0491 -0.31
  105.0447 C6H5N2+ 1 105.0447 0
  106.0651 C7H8N+ 1 106.0651 -0.27
  134.0712 C7H8N3+ 1 134.0713 -0.27
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0386 455010.4 599
  78.0338 11469.2 15
  79.0542 396521.9 522
  80.0494 16420.4 21
  89.0386 14703.2 19
  91.0416 11429.5 15
  95.0491 24529.3 32
  105.0447 57867.8 76
  106.0651 187857.2 247
  134.0712 757975.8 999
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo